1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone

C13H20N2O — CID 70287533

IUPAC1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2=CC=CCC2)C1
InChIInChI=1S/C13H20N2O/c1-11(16)15-8-7-13(10-15)14-9-12-5-3-2-4-6-12/h2-3,5,13-14H,4,6-10H2,1H3
InChIKeyJSOPIHRAAQPJOF-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.47
Rot. Bonds3

About 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone

1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 70287533) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone
PubChem CID70287533
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCC2=CC=CCC2)C1
InChIInChI=1S/C13H20N2O/c1-11(16)15-8-7-13(10-15)14-9-12-5-3-2-4-6-12/h2-3,5,13-14H,4,6-10H2,1H3
InChIKeyJSOPIHRAAQPJOF-UHFFFAOYSA-N
XLogP1.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone (CID 70287533) is 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(NCC2=CC=CCC2)C1.
What is the InChIKey of 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is JSOPIHRAAQPJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11(16)15-8-7-13(10-15)14-9-12-5-3-2-4-6-12/h2-3,5,13-14H,4,6-10H2,1H3.
What are the key properties of 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone?
1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 220.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexa-1,3-dien-1-ylmethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70287533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).